Information card for entry 2235965
| Chemical name |
2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro- 1,3-benzothiazole |
| Formula |
C20 H22 N2 S2 |
| Calculated formula |
C20 H22 N2 S2 |
| SMILES |
S1c2c(NC1(CC(Cc1sc3c(n1)cccc3)(C)C)C)cccc2 |
| Title of publication |
2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro-1,3-benzothiazole |
| Authors of publication |
Yousuf, Sammer; Siddiqui, Hina; Farooq, Rabia; Choudhary, M. Iqbal |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2012 |
| Journal volume |
68 |
| Journal issue |
8 |
| Pages of publication |
o2349 |
| a |
9.8472 ± 0.0008 Å |
| b |
9.9039 ± 0.0008 Å |
| c |
11.7974 ± 0.0009 Å |
| α |
88.49 ± 0.002° |
| β |
67.006 ± 0.002° |
| γ |
60.764 ± 0.002° |
| Cell volume |
904.64 ± 0.13 Å3 |
| Cell temperature |
273 ± 2 K |
| Ambient diffraction temperature |
273 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0563 |
| Residual factor for significantly intense reflections |
0.0419 |
| Weighted residual factors for significantly intense reflections |
0.1015 |
| Weighted residual factors for all reflections included in the refinement |
0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.907 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2235965.html
